GENERAL INFO

Title: 000229732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -953.777166205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1458 -0.5957 1.8482 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9864 -121.5272 -138.4487 19.0913 -2.4383 -8.4311

JOB |

Energies

Energy Value Units
SCF Done: -953.777142997 Eh
Zero-point correction 0.351811 Eh
Thermal correction to Energy 0.371793 Eh
Thermal correction to Enthalpy 0.372737 Eh
Thermal correction to Gibbs Free Energy 0.301483 Eh
Sum of electronic and zero-point Energies -953.425332 Eh
Sum of electronic and thermal Energies -953.405350 Eh
Sum of electronic and thermal Enthalpies -953.404406 Eh
Sum of electronic and thermal Free Energies -953.475660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2997 -0.7652 1.1277 6.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1019 -120.3685 -141.4769 19.5335 5.0157 -1.0342

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